Modelling Environmental Fate and Toxicity

About this book

Quantitative Structure-Activity Relationships (QSARs) are increasingly used to predict the effects of chemicals in the environment. This increased use has come from a variety of areas - academics, industrial, regulatory - and has been spawned from a realisation that there are very few toxicological data for the vast numbers of chemicals released into the environment.

Contents

INTRODUCTIONPredicting Chemical Toxicity and Fate in Humans and the Environment - An IntroductionMETHODOLOGYToxicity Data SourcesCalculation of Physicochemical PropertiesGood Practice in Physicochemical Property PredictionWhole Molecule and Atom Based Topological DescriptorsQuantum Chemical Descriptors in Structure-Activity Relationships - Calculation, Interpretation and comparison of MethodsBuilding QSAR Models - A Practical GuideQSARs FOR HUMAN HEALTH ENDPOINTSPrediction of Human Health Endpoints: Mutagenicity and CarcinogenicityThe Use of Expert Systems for Toxicity Prediction - Illustrated with Reference to the DEREK ProgramComputer-Based Methods for the Prediction of Chemical Metabolism and Biotransformation within Biological OrganismsPrediction of Pharmacokinetic Parameters in Drug Design and ToxicologyQSARs FOR ENVIRONMENTAL TOXICITY AND FATEAn Exercise in External Validation: The Benzene Response-Surface Model for Tetrahymena ToxicityReceptor-Mediated Toxicity: QSARs for Oestrogen Receptor Binding and Priority Setting of Potential Oestrogenic Endocrine DisruptorsPrediction of PersistenceQSAR Modelling of BioaccumulationQSAR Modelling of Soil SorptionApplication of Catabolic-Based Biosensors to Develop QSARs for DegradationAPPLICATIONThe Tiered Approach to Toxicity Assessment Based on the Integrated Use of Alternative (Non-Animal) TestsThe Use of Quantitative Structure-Activity Relationships and Expert Systems to Predict Toxicity by Governmental Regulatory AgenciesA Framework for Promoting the Acceptance and Regulatory Use of (Quantitative) Structure-Activity Relationships.

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